- 2 of 2 defined stereocentres
L-Seryl-L-serine
C([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O
InChI=1S/C6H12N2O5/c7-3(1-9)5(11)8-4(2-10)6(12)13/h3-4,9-10H,1-2,7H2,(H,8,11)(H,12,13)/t3-,4-/m0/s1
XZKQVQKUZMAADP-IMJSIDKUSA-N
CSID:5382072, http://www.chemspider.com/Chemical-Structure.5382072.html (accessed 05:23, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.26 (Adapted Stein & Brown method) Melting Pt (deg C): 303.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-013 (Modified Grain method) Subcooled liquid VP: 3.38E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.574e+005 log Kow used: -2.78 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5e+004 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 50000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.179E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.78 (KowWin est) Log Kaw used: -18.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4102 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4293 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4637 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8013 Biowin6 (MITI Non-Linear Model): 0.7992 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6181 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.51E-008 Pa (3.38E-010 mm Hg) Log Koa (Koawin est ): 15.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.6 Octanol/air (Koa) model: 566 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.0513 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.886 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.78 (estimated) Volatilization from Water: Henry LC: 1.76E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.612E+016 hours (1.921E+015 days) Half-Life from Model Lake : 5.031E+017 hours (2.096E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.78e-009 3.77 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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